Note no residue template was loaded for toluene..
Bill
David A Case <case.biomaps.rutgers.edu> wrote:
> On Mon, Jan 14, 2013, ?????? wrote:
> >
> > source leaprc.gaff
> > source leaprc.ff99SB
> > loadamberparams toluene.frcmod
> > lip=loadpdb lipase.pdb
> > TOL=loadpdb toluenebox.pdb
> > solvatebox lip TOL 2.0
> > saveamberparm lip lip.prmtop lip.inpcrd
> > quit
> > the output message was attached please check.
>
> Nothing was attached(?), but the "2.0" parameter in the solvatebox command
> looks wrong...you usually want about a 10-15 Ang solvent box around a solute.
>
> ...dac
>
>
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Received on Mon Jan 14 2013 - 11:00:03 PST
